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| SMILES: | O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC=C(C(=O)c2cc1)c1cc2OCCCOc2cc1 |
| InChI: | InChI=1/C24H24O10/c25-10-19-21(27)22(28)23(29)24(34-19)33-13-3-4-14-17(9-13)32-11-15(20(14)26)12-2-5-16-18(8-12)31-7-1-6-30-16/h2-5,8-9,11,19,21-25,27-29H,1,6-7,10H2/t19-,21+,22+,23+,24+/m0/s1 |
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Potential Energy Epot(MMFF94)=172.314 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 472.446 g/mol | logS: -4.12308 | SlogP: 0.6428 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0513612 | Sterimol/B1: 2.35208 | Sterimol/B2: 3.47699 | Sterimol/B3: 4.82799 | |||
| Sterimol/B4: 6.13941 | Sterimol/L: 21.0818 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 715.799 | Positive charged surface: 504.921 | Negative charged surface: 210.878 | Volume: 407.875 | |||
| Hydrophobic surface: 496.89 | Hydrophilic surface: 218.909 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.